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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-380.770097
Energy at 298.15K-380.773219
HF Energy-380.345882
Nuclear repulsion energy48.790535
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3276 3133 0.06      
2 A' 3173 3035 1.94      
3 A' 2428 2322 73.07      
4 A' 1456 1393 3.09      
5 A' 1042 997 23.36      
6 A' 1008 964 5.46      
7 A' 743 711 1.03      
8 A" 921 881 24.63      
9 A" 866 828 41.10      

Unscaled Zero Point Vibrational Energy (zpe) 7456.7 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 7131.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVQZ
ABC
4.69860 0.55376 0.49538

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.068 0.000
P2 0.056 -0.594 0.000
H3 -0.832 1.681 0.000
H4 1.001 1.592 0.000
H5 -1.343 -0.770 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66181.07851.08032.3096
P21.66182.44172.38121.4099
H31.07852.44171.83432.5034
H41.08032.38121.83433.3272
H52.30961.40992.50343.3272

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.171 P2 C1 H3 124.627
P2 C1 H4 119.015 H3 C1 H4 116.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability